1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane

• ChemBase编号: 772618
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(noc1c1cnc(N2CCCNCC2)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C19H21N5O/c1-14-5-2-3-6-16(14)18-22-19(25-23-18)15-7-8-17(21-13-15)24-11-4-9-20-10-12-24/h2-3,5-8,13,20H,4,9-12H2,1H3
• InChIKey: FCRZCVAKDGOLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane
• IUPAC传统名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane
• 别名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4974425
• LogD (pH = 7.4): 1.6509626
• Log P: 3.7875793
• 摩尔折射率: 120.434 cm^3
• 极化性: 38.013786 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.86
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 3